1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea

C26H22BrFN4O — CID 10128349

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)NC2CC2c2ccccc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H22BrFN4O/c1-32-25(23(27)15-29-32)19-11-18(16-7-9-20(28)10-8-16)12-21(13-19)30-26(33)31-24-14-22(24)17-5-3-2-4-6-17/h2-13,15,22,24H,14H2,1H3,(H2,30,31,33)
InChIKeyBZMHGDZWXOHPSL-UHFFFAOYSA-N
MW505.39 g/mol
LogP6.33
Rot. Bonds5

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea (PubChem CID 10128349) has the molecular formula C26H22BrFN4O and a molecular weight of 505.39 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea
PubChem CID10128349
Molecular FormulaC26H22BrFN4O
Molecular Weight505.39 g/mol
Exact Mass504.10
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)NC2CC2c2ccccc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H22BrFN4O/c1-32-25(23(27)15-29-32)19-11-18(16-7-9-20(28)10-8-16)12-21(13-19)30-26(33)31-24-14-22(24)17-5-3-2-4-6-17/h2-13,15,22,24H,14H2,1H3,(H2,30,31,33)
InChIKeyBZMHGDZWXOHPSL-UHFFFAOYSA-N
XLogP6.33
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.39
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Benzylpiperidin-4-yl)-3-[3-(2-methylpyrazol-3-yl)phenyl]urea
CID 126696281
Cyto5C7
CID 2819936
1-[3-(4-Bromo-1-methylpyrazol-3-yl)phenyl]-3-(4-fluorophenyl)urea
CID 9930244
1-[3-(4-bromo-1H-pyrazol-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 9951512
1-[3-(4-Cyclopropyl-2-methylpyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10126719
1-[3-(4-Bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-bromophenyl)urea
CID 10127812
1-[3-(4-Bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea
CID 10128053
1-[3-(4-Bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea
CID 10128281
1-[3-(4-Bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-propan-2-ylphenyl)urea
CID 10151230
1-[3-(4-Bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 10152765
1-[3-(4-Bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea
CID 10174311
1-[3-(4-Bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 10174536

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea (CID 10128349) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)NC2CC2c2ccccc2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea?
The InChIKey is BZMHGDZWXOHPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O/c1-32-25(23(27)15-29-32)19-11-18(16-7-9-20(28)10-8-16)12-21(13-19)30-26(33)31-24-14-22(24)17-5-3-2-4-6-17/h2-13,15,22,24H,14H2,1H3,(H2,30,31,33).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea has a molecular weight of 505.39 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea is sourced from PubChem (CID 10128349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).